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3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C35H30N4O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC35H30N4O6
Smiles[O-][N+](c1ccc(CC(C(C2C(N3CCc4ncccc4)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C35H30N4O6/c40-32-29-30(33(41)38(32)21-19-27-8-4-5-20-36-27)35(34(42)43,22-25-13-17-28(18-14-25)39(44)45)37-31(29)26-15-11-24(12-16-26)10-9-23-6-2-1-3-7-23/h1-18,20,29-31,37H,19,21-22H2,(H,42,43)
InChIKKDSCGAWCSQHCKG-UHFFFAOYSA-N
TotalMolweight602.645
Molweight602.645
MonoisotopicMass602.216536
CLogP1.2307
CLogS-5.559
H Acceptors10
H Donors2
TotalSurfaceArea445.02
Relative PSA0.24408
PolarSurfaceArea145.42
Druglikeness-1.2362
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.44444
Fragments1
Non HAtoms45
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms10
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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